4-(aminomethyl)-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 259140
• Molecular Formular: C12H19ClN2O3S
• Molecular Mass: 306.80886
• Monoisotopic Mass: 306.08049116
• SMILES: S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)NCC1CCCO1.Cl
• InChI: InChI=1S/C12H18N2O3S.ClH/c13-8-10-3-5-12(6-4-10)18(15,16)14-9-11-2-1-7-17-11;/h3-6,11,14H,1-2,7-9,13H2;1H
• InChIKey: UOYJANRFJOBAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide hydrochloride
• Synonyms: 4-(aminomethyl)-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11857958
• PubChem SID: 164315050
• PubChem CID: 42941916

CALCULATED PROPERTIES

• Acid pKa: 10.214593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.613785
• LogD (pH = 7.4): -1.5061718
• Log P: 0.08047972
• Molar Refractivity: 69.8407 cm^3
• Polarizability: 28.153713 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 0.5

Product Information

• Purity: 95%